N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

C18H23N3O — CID 154865454

IUPACN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2
InChIKeyBVVPZPANRKUWHC-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.92
Rot. Bonds4

About N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (PubChem CID 154865454) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound NameN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
PubChem CID154865454
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2
InChIKeyBVVPZPANRKUWHC-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
CID 154865457
4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine
CID 115897887
N-[(1-phenylpyrazol-3-yl)methyl]thian-4-amine
CID 115595875
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 62887093
[1-[(1-phenylpyrazol-3-yl)methylamino]cyclopropyl]methanol
CID 115897888
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
N-[(1-phenylpyrazol-3-yl)methyl]piperidin-1-amine
CID 83013966
(3S)-1-(6-methylpyridazin-3-yl)-N-[(1-phenylpyrazol-3-yl)methyl]piperidin-3-amine
CID 97186357
4-[[(1-phenylpyrazol-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126263
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
CID 154863068
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (CID 154865454) is N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.
What is the SMILES notation for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The canonical SMILES for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is c1ccc(-n2ccc(CNC3CC4(CCOCC4)C3)n2)cc1.
What is the InChIKey of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The InChIKey is BVVPZPANRKUWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-4-17(5-3-1)21-9-6-15(20-21)14-19-16-12-18(13-16)7-10-22-11-8-18/h1-6,9,16,19H,7-8,10-14H2.
What are the key properties of N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine has a molecular weight of 297.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 154865454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).